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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -795.8933525 | -796.2226814 | 0.3293289 | 0.0000000 | 796.2226814 | ||||||
cm-1 | 3579.8 | 3442.5 | 137.3 | ||||||||
eV | -21657.360 | 0.444 | -21656.916 | -21666.321 | 0.427 | -21665.894 | 8.961 | 0.017 | 8.979 | 0.000 | 21666.321 |